[Wien] "No energy limits found for L=0"

zhao yongh_zhao518 at 163.com
Tue Aug 7 13:09:17 CEST 2007


Dear wien2k users:

  I have encountered " 'SELECT' - no energy limits found for L=0 " after
several iterations. As the usersguid said, I have tried smaller mixing
factors, even as smaller as 0.001, but it make no sense. then I examined
the scf file. I found that during the first iteration, some E(BOTTOM)s
are equal to -200.00.
  Anyone help me? Thank you very much.

Best wishes
yours zhao
                                                                             




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